Dataset

3-(4-Isopropylphenyl)isobutyraldehyde

This MassBank record with Accession MSBNK-Athens_Univ-AU506307 contains the MS2 mass spectrum of 3-(4-Isopropylphenyl)isobutyraldehyde with the InChIkey ZFNVDHOSLNRHNN-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3
SMILES CC(C)C1=CC=C(C=C1)CC(C)C=O
InChI Key ZFNVDHOSLNRHNN-UHFFFAOYSA-N
Molecular Formula C13H18O
Exact Mass 190.136 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU506307
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:53:23.220860
MetadataModified 2025-02-08T19:08:48.775666
MetadataPublished 2021-04-20
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
517827 PubChem
MCULE-7380299348 Mcule
595731 eMolecules
15265867 PubChem: Thomson Pharma
103-95-7 ACToR
188336 ChEBI
60033300 NMRShiftDB
SCHEMBL1148 SureChEMBL
HMDB0037763 Human Metabolome Database
4U37UX0E1E FDA SRS
J4.429F Nikkaji
CHEMBL3183483 ChEMBL
CYCLAMEN ALDEHYDE rxnorm
DTXSID2044769 EPA CompTox Dashboard
CB9246702 ChemicalBook
The data in this table is sourced from UniChem at EBI.